2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile

C15H11N3OS — CID 107931886

IUPAC2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
SMILESCc1ccc(Sc2nc3cc(N)ccc3o2)c(C#N)c1
InChIInChI=1S/C15H11N3OS/c1-9-2-5-14(10(6-9)8-16)20-15-18-12-7-11(17)3-4-13(12)19-15/h2-7H,17H2,1H3
InChIKeyCNMVPVUESPQVHG-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.74
Rot. Bonds2

About 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile

2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile (PubChem CID 107931886) has the molecular formula C15H11N3OS and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
PubChem CID107931886
Molecular FormulaC15H11N3OS
Molecular Weight281.34 g/mol
Exact Mass281.06
IUPAC Name2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
SMILESCc1ccc(Sc2nc3cc(N)ccc3o2)c(C#N)c1
InChIInChI=1S/C15H11N3OS/c1-9-2-5-14(10(6-9)8-16)20-15-18-12-7-11(17)3-4-13(12)19-15/h2-7H,17H2,1H3
InChIKeyCNMVPVUESPQVHG-UHFFFAOYSA-N
XLogP3.74
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile?
The IUPAC name of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile (CID 107931886) is 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile?
The canonical SMILES for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile is Cc1ccc(Sc2nc3cc(N)ccc3o2)c(C#N)c1.
What is the InChIKey of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile?
The InChIKey is CNMVPVUESPQVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS/c1-9-2-5-14(10(6-9)8-16)20-15-18-12-7-11(17)3-4-13(12)19-15/h2-7H,17H2,1H3.
What are the key properties of 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile?
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile has a molecular weight of 281.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile is sourced from PubChem (CID 107931886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).